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Basic Information
CAS No.: 36761-83-8
Name: dechloroethylcyclophosphamide
Article Data: 8
Molecular Structure:
Molecular Structure of 36761-83-8 (dechloroethylcyclophosphamide)
Formula: C5H12 Cl N2 O2 P
Molecular Weight: 198.589
Synonyms: 2-(2-Chloroethylamino)tetrahydro-2H-1,3,2-oxazaphosphorine2-oxide; 3-Dechloroethylifosfamide; Asta 4968; Dechloroethylcyclophosphamide;Monochloroethylcyclophosphamide; N-Dechloroethylcyclophosphamide
Density: 1.3g/cm3
Boiling Point: 272.1°Cat760mmHg
Flash Point: 118.4°C
Safety: Mutation data reported. When heated to decomposition it emits toxic vapors of NOx, POx, and Cl−.
PSA: 60.17000
LogP: 1.65250
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Chemistry

Molecule structure of Monochloroethylcyclophosphamide (CAS NO.36761-83-8):

IUPAC Name: N-(2-Chloroethyl)-1-oxo-6-oxa-2-aza-1λ5-phosphacyclohexan-1-amine 
Molecular Weight: 198.587741 g/mol
Molecular Formula: C5H12ClN2O2P 
Density: 1.3 g/cm3 
Boiling Point: 272.1 °C at 760 mmHg
Flash Point: 118.4 °C
Index of Refraction: 1.486
Molar Refractivity: 43.76 cm3
Molar Volume: 152.4 cm3
Polarizability: 17.35×10-24 cm3
Surface Tension: 41.8 dyne/cm 
Enthalpy of Vaporization: 51.04 kJ/mol 
Vapour Pressure: 0.0062 mmHg at 25 °C
XLogP3-AA: -0.3
H-Bond Donor: 2
H-Bond Acceptor: 4
Rotatable Bond Count: 3
Tautomer Count: 3
Exact Mass: 198.032492
MonoIsotopic Mass: 198.032492
Topological Polar Surface Area: 50.4
Heavy Atom Count: 11
Complexity: 167
Canonical SMILES: C1CNP(=O)(OC1)NCCCl
InChI: InChI=1S/C5H12ClN2O2P/c6-2-4-8-11(9)7-3-1-5-10-11/h1-5H2,(H2,7,8,9)
InChIKey of Monochloroethylcyclophosphamide (CAS NO.36761-83-8): DZKGMGPLDJOVCX-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

sce-ckn-oth 70 mg/kg

     MUREAV    Mutation Research. 268 (1992),115.
2.    

ivn-rat LD50:800 mg/kg

     JMCMAR    Journal of Medicinal Chemistry. 42 (1999),2542.

Safety Profile

Mutation data reported. When heated to decomposition it emits toxic vapors of NOx, POx, and Cl−.

Specification

 Monochloroethylcyclophosphamide (CAS NO.36761-83-8) is also named as ASTA 4968 ; Dechloroethylcyclophosphamide ; N-(2-Chloroethyl)tetrahydro-2H-1,3,2-oxazaphosphorin-2-amine 2-oxide ; N-Dechloroethylcyclophosphamide ; 2H-1,3,2-Oxazaphosphorin-2-amine, N-(2-chloroethyl)tetrahydro-, 2-oxide .